BDBM50282092 CHEMBL412878::Isoquinoline-3-carboxylic acid {(1S,2S)-2-[(R)-2-benzyl-5-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-4-hydroxy-pentanoylamino]-cyclohexyl}-amide

SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2cn1

InChI Key: InChIKey=QXIZXTUHGDAAEB-LJLFVKSZSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50282092   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50282092 (CHEMBL412878 | Isoquinoline-3-carboxylic acid {(1S...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2cn1 Show InChI InChI=1S/C42H57N5O4/c1-42(2,3)46-41(51)38-24-30-16-8-10-18-32(30)26-47(38)27-34(48)22-33(21-28-13-5-4-6-14-28)39(49)44-35-19-11-12-20-36(35)45-40(50)37-23-29-15-7-9-17-31(29)25-43-37/h4-7,9,13-15,17,23,25,30,32-36,38,48H,8,10-12,16,18-22,24,26-27H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)/t30-,32+,33+,34?,35-,36-,38-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required for inhibitory activity against HIV-1 Protease				Bioorg Med Chem Lett 3: 1595-1600 (1993) Article DOI: 10.1016/S0960-894X(00)80024-4 BindingDB Entry DOI: 10.7270/Q2154GZH
					More data for this Ligand-Target Pair